ID: ALA167539

Max Phase: Preclinical

Molecular Formula: C17H12ClN2NaO7S

Molecular Weight: 424.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]

Standard InChI:  InChI=1S/C17H13ClN2O7S.Na/c1-27-17(24)12(18)6-9-8-28(25,26)15-11(7-10-4-2-3-5-19-10)14(21)20(15)13(9)16(22)23;/h2-7,15H,8H2,1H3,(H,22,23);/q;+1/p-1/b11-7-,12-6-;

Standard InChI Key:  VQXPONQVEDYNSI-RIRREUGNSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.82

Molecular Weight (Monoisotopic): 424.0132

AlogP: 0.70

#Rotatable Bonds: 4

Polar Surface Area: 130.94

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.12

CX Basic pKa: 4.33

CX LogP: -1.39

CX LogD: -3.57

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.32

References

1. Buynak JD, Doppalapudi VR, Adam G..  (2000)  The synthesis and evaluation of 3-substituted-7-(alkylidene)cephalosporin sulfones as beta-lactamase inhibitors.,  10  (9): [PMID:10853646] [10.1016/s0960-894x(00)00098-6]

Source

Source(1):

• Scientific Literature